1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea

C22H25FN2O3 — CID 126612972

IUPAC1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)cc1)N[C@H]1CO[C@H]2[C@H](CCc3ccccc3)CO[C@@H]21
InChIInChI=1S/C22H25FN2O3/c23-18-10-7-16(8-11-18)12-24-22(26)25-19-14-28-20-17(13-27-21(19)20)9-6-15-4-2-1-3-5-15/h1-5,7-8,10-11,17,19-21H,6,9,12-14H2,(H2,24,25,26)/t17-,19+,20+,21-/m1/s1
InChIKeyDYWBDAPRUKVWGI-BVOGOJNSSA-N
MW384.45 g/mol
LogP3.04
Rot. Bonds6

About 1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea

1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 126612972) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID126612972
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)cc1)N[C@H]1CO[C@H]2[C@H](CCc3ccccc3)CO[C@@H]21
InChIInChI=1S/C22H25FN2O3/c23-18-10-7-16(8-11-18)12-24-22(26)25-19-14-28-20-17(13-27-21(19)20)9-6-15-4-2-1-3-5-15/h1-5,7-8,10-11,17,19-21H,6,9,12-14H2,(H2,24,25,26)/t17-,19+,20+,21-/m1/s1
InChIKeyDYWBDAPRUKVWGI-BVOGOJNSSA-N
XLogP3.04
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea with MolForge

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Related Compounds

(3S,3aR,6S,6aR)-N3,N6-Dibenzylhexahydrofuro[3,2-b]furan-3,6-diamine
CID 68107460
1-Cycloheptyl-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-1-methylurea
CID 71889391
1-[2-(2,4-Difluorophenyl)cyclopropyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 84587197
(3aR,5S,7aR)-N-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
CID 125238704
N-[1-(2,3-difluorophenyl)ethyl]-3-(oxolan-2-yl)morpholine-4-carboxamide
CID 128390716
(5S)-5-(ethoxymethyl)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
CID 134689354
(5R)-5-(ethoxymethyl)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
CID 134690051
1-[1-(2,4-Difluorophenyl)propyl]-3-(2-oxabicyclo[4.2.0]octan-7-yl)urea
CID 136534436
1-[(3R,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea
CID 126612954
1-[(3R,3aS,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea
CID 126612955
1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-fluorophenyl)urea
CID 126612967
1-[(3R,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-fluorophenyl)urea
CID 126612969

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea (CID 126612972) is 1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea is O=C(NCc1ccc(F)cc1)N[C@H]1CO[C@H]2[C@H](CCc3ccccc3)CO[C@@H]21.
What is the InChIKey of 1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is DYWBDAPRUKVWGI-BVOGOJNSSA-N. The full InChI is InChI=1S/C22H25FN2O3/c23-18-10-7-16(8-11-18)12-24-22(26)25-19-14-28-20-17(13-27-21(19)20)9-6-15-4-2-1-3-5-15/h1-5,7-8,10-11,17,19-21H,6,9,12-14H2,(H2,24,25,26)/t17-,19+,20+,21-/m1/s1.
What are the key properties of 1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea?
1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 384.45 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 126612972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).